Related papers: Methyne Capping in the Boron Buckyball : A Viable …
Borides are a rich material family. To push the boundaries of borides' properties and applications into broader fields, we have conducted systematic theoretical and experimental searches for synthesizable phases in ternary borides…
We derive a model for the highest occupied molecular orbital band of a C60 crystal which includes on-site electron-electron interactions. The form of the interactions are based on the icosahedral symmetry of the C60 molecule together with a…
The search for a two-dimensional material that simultaneously fulfills some properties for its use in spintronics and optoelectronics, i.e., a suitable bandgap with high in-plane carrier mobility and good environmental stability, is the…
By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron microscopy experiments, we have studied and characterized the…
We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states, associated with carbon atoms, and their interactions…
An ideal material for on-board hydrogen storage must release hydrogen at practical temperature and pressure and also regenerate efficiently under similarly gentle conditions. Therefore, thermodynamically, the hydride material must lie…
A new multifunctional 2D material is theoretically predicted based on systematic ab-initio calculations and model simulations for the honeycomb lattice of endohedral fullerene W@C28 molecules. It has structural bistability,…
In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poissons ratio), electronic, optical, and…
The assessed phase diagram of the boron-carbon system contains a single non-stoichiometric boron-carbide phase of rhombohedral symmetry with a broad, thermodynamically improbable, low temperature composition range. We combine first…
Microstructure of boron subphosphide B12P2 produced by self-propagated high-temperature synthesis has been studied by high-resolution transmission electron microscopy. Two systems of twins have been found i.e. conventional twins on the…
{\gamma}-B28 is a recently established high-pressure phase of boron. Its structure consists of icosahedral B12 clusters and B2 dumbbells in a NaCl-type arrangement (B2){\delta}+(B12){\delta}- and displays a significant charge transfer…
Methane (CH4) formation from photocatalytic carbon dioxide (CO2) conversion in water is currently of interest because methane is a fuel, and it can also be transformed into other useful hydrocarbons. However, achieving high selectivity to…
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as CO2 adsorbents. Recent research focuses on modifying…
The electronic structures of two mixed valence insulators YbB$_6$ and YbB$_12$ are studied by using the local density approximation (LDA) supplemented with the Gutzwiller method and dynamic mean field theory (DMFT). YbB$_6$ is found to be a…
By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated single-layer biphenylene sheet (BPS). We have kept various alkali and…
We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical…
Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…
Based on first-principles calculations, we propose that a layered electride Mg2O can serve as an effective substrate, in place of metal substrate, to grow honeycomb borophene (h-borophene). We first confirm the thermodynamic stability of…
Optically active defects in hexagonal boron nitride (hBN) are promising candidates for active components in emerging quantum technologies, such as single-photon emitters and spin centers. However, further progress in hBN-based quantum…
Abundances for 5 molecules (C18O, CS, NH3, H2CO, and C3H2) and 1 molecular ion (N2H+) and upper limits for the abundances of 1 molecule (13CO) and 1 molecular ion (HCO+) are derived for gas within the Bok globule Barnard 68 (B68). The…